ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate

C18H16ClNO3 — CID 3070680

IUPACethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2
InChIInChI=1S/C18H16ClNO3/c1-2-22-18(21)10-12-3-8-17-15(9-12)20-16(11-23-17)13-4-6-14(19)7-5-13/h3-9H,2,10-11H2,1H3
InChIKeyXHLZQCCCRXCUGZ-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.96
Rot. Bonds4

About ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate

ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate (PubChem CID 3070680) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate
PubChem CID3070680
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2
InChIInChI=1S/C18H16ClNO3/c1-2-22-18(21)10-12-3-8-17-15(9-12)20-16(11-23-17)13-4-6-14(19)7-5-13/h3-9H,2,10-11H2,1H3
InChIKeyXHLZQCCCRXCUGZ-UHFFFAOYSA-N
XLogP3.96
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate (CID 3070680) is ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate is CCOC(=O)Cc1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate?
The InChIKey is XHLZQCCCRXCUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-2-22-18(21)10-12-3-8-17-15(9-12)20-16(11-23-17)13-4-6-14(19)7-5-13/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate?
ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate has a molecular weight of 329.78 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 3070680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).